Simulation of structural phase transitions by metadynamics

被引：100

作者：

Martonák, R

Laio, A

Bernasconi, M

Ceriani, C

Raiteri, P

Zipoli, F

Parrinello, M

机构：

[1] Slovak Univ Technol Bratislava, Dept Phys FEI, Bratislava 81219, Slovakia

[2] ETH, Dept Chem & Appl Biosci, CH-6900 Lugano, Switzerland

[3] Univ Milano Bicocca, Dipartimento Sci Mat, I-20125 Milan, Italy

[4] Univ Milano Bicocca, Ist Nazl Fis Mat, I-20125 Milan, Italy

[5] Univ Insubria Como, Dept Chem Phys & Math Sci, I-22100 Como, Italy

来源：

ZEITSCHRIFT FUR KRISTALLOGRAPHIE | 2005年 / 220卷 / 5-6期

关键词：

structural phase transitions; crystal structure prediction; metadynamics; computational crystallography;

D O I：

10.1524/zkri.220.5.489.65078

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

We describe here in detail the recently introduced methodology for simulation of structural transitions in crystals. The applications of the new scheme are illustrated on various kinds of crystals and the advantages with respect to previous schemes are emphasized. The relevance of the new method for the problem of crystal structure prediction is also discussed.

引用

页码：489 / 498

页数：10

共 48 条

[1]

Allen M.P., 2001, COMPUTER SIMULATION, V2nd

[2] Dissociation of methane into hydrocarbons at extreme (planetary) pressure and temperature [J].